Title of article :
Calculation of many-centre two-electron molecular integrals with STO Original Research Article
Author/Authors :
J. Fern?ndez Rico، نويسنده , , R. L?pez، نويسنده , , I. Ema، نويسنده , , G. Ram?rez، نويسنده ,
Issue Information :
دوهفته نامه با شماره پیاپی سال 1997
Abstract :
A program for the calculation of two-electron molecular integrals between real Slater-type orbitals (STO) is reported.The program is mainly intended for comparison purposes, to analyze and test the results provided by other algorithms. However, it can be used in actual molecular calculations of small systems. The integrals are obtained by means of Gaussian expansions of the STO. Expansions that enable to attain an accuracy of at least ten decimal places in the integrals are included.
Keywords :
Molecular integrals , multicenter integrals , Two-electron integrals , Gussian expansions , STO-nG expansions , 31.15.-p , 02.60.Gf , Slater-type orbitals , Exponential-declining orbitals
Journal title :
Computer Physics Communications
Journal title :
Computer Physics Communications
